1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine

C17H20FNS — CID 10108242

IUPAC1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine
SMILESCc1ccc(SCCCC(N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNS/c1-13-4-10-16(11-5-13)20-12-2-3-17(19)14-6-8-15(18)9-7-14/h4-11,17H,2-3,12,19H2,1H3
InChIKeyBYOSPXKKAQHLBJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.71
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine

1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine (PubChem CID 10108242) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine
PubChem CID10108242
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine
SMILESCc1ccc(SCCCC(N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNS/c1-13-4-10-16(11-5-13)20-12-2-3-17(19)14-6-8-15(18)9-7-14/h4-11,17H,2-3,12,19H2,1H3
InChIKeyBYOSPXKKAQHLBJ-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine (CID 10108242) is 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine is Cc1ccc(SCCCC(N)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine?
The InChIKey is BYOSPXKKAQHLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS/c1-13-4-10-16(11-5-13)20-12-2-3-17(19)14-6-8-15(18)9-7-14/h4-11,17H,2-3,12,19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine?
1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 10108242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).